Showing metabocard for TG(22:1(13Z)/16:1(9Z)/O-18:0) (BMDB0105375)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:50:10 UTC
Update Date2020-04-22 19:54:41 UTC
BMDB IDBMDB0105375
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/16:1(9Z)/O-18:0)
DescriptionTG(22:1(13Z)/16:1(9Z)/O-18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(22:1(13Z)/16:1(9Z)/O-18:0) is made up of one 13Z-docosenoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(9Z-hexadecenoyl)-3-octadecanyl-glycerolHMDB
1-Erucoyl-2-palmitoleoyl-3-stearyl-glycerolHMDB
TAG(22:1/16:1/18:0)HMDB
TAG(56:2)HMDB
TG(22:1/16:1/18:0)HMDB
TG(56:2)HMDB
Tracylglycerol(22:1/16:1/18:0)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/16:1(9Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC59H112O5
Average Molecular Weight901.54
Monoisotopic Molecular Weight900.850976706
IUPAC Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C59H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,57H,4-20,22-23,26,28-56H2,1-3H3/b24-21-,27-25-/t57-/m1/s1
InChI KeyLQPSWGXHWSIHNS-WOQPDSBWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.97ALOGPS
logP22.14ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.58 m³·mol⁻¹ChemAxon
Polarizability123.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uki-0097035034-1b85eab0582607f394f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wvr-0095012120-fae84656c4aebdc93d62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi3-0093000740-cd381cad094004fe4febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ks-0059003030-08665fabe91370f4815eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049011000-cce14c374eba9f6ae01bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-2096000000-9d0b0d5e06d20059af47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4132025429-f93b395ceba26b6a8aa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9320002520-439151329b32cc7c02afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vr-8769002600-cc8b6f8abf10d0d57bb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0044022090-7d9a8e8a44fdcf54194aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06rj-0069022010-543633f86130fe42dbd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-2097001000-b25675a9e6538264c5daView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051560
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131762283
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available